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Search term: MF = 'C_{17}H_{18}N_{2}O_{4}S'
ChemSpider 2D Image | N-(2-Methoxydibenzo[b,d]furan-3-yl)-1-pyrrolidinesulfonamide | C17H18N2O4S

N-(2-Methoxydibenzo[b,d]furan-3-yl)-1-pyrrolidinesulfonamide

  • Molecular FormulaC17H18N2O4S
  • Average mass346.401 Da
  • Monoisotopic mass346.098724 Da
  • ChemSpider ID2244810

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Pyrrolidinesulfonamide, N-(2-methoxy-3-dibenzofuranyl)- [ACD/Index Name]
N-(2-Methoxydibenzo[b,d]furan-3-yl)-1-pyrrolidinesulfonamide [ACD/IUPAC Name]
N-(2-Méthoxydibenzo[b,d]furan-3-yl)-1-pyrrolidinesulfonamide [French] [ACD/IUPAC Name]
N-(2-Methoxydibenzo[b,d]furan-3-yl)-1-pyrrolidinsulfonamid [German] [ACD/IUPAC Name]
Pyrrolidine-1-sulfonic acid, (2-methoxydibenzofuran-3-yl)amide
(2-methoxydibenzo[b,d]furan-3-yl)(pyrrolidinylsulfonyl)amine
632293-37-9 [RN]
MFCD03768505
N-(2-methoxydibenzo[b,d]furan-3-yl)pyrrolidine-1-sulfonamide
N-(2-methoxydibenzofuran-3-yl)pyrrolidine-1-sulfonamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3136/0132611 [DBID]
MLS000531499 [DBID]
SMR000136477 [DBID]
ZINC03624932 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 529.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.2±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.96
ACD/KOC (pH 5.5): 843.67
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.88
ACD/KOC (pH 7.4): 842.87
Polar Surface Area: 80 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 242.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1429
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0599
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  2.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3502 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+004
      Log Koc:  4.213 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.500 (BCF = 315.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.657E+007  hours   (1.524E+006 days)
    Half-Life from Model Lake : 3.989E+008  hours   (1.662E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0079          2.97         1000       
   Water     11.1            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.8             8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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